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[ CAS No. 235106-53-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 235106-53-3
Chemical Structure| 235106-53-3
Structure of 235106-53-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 235106-53-3 ]

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Product Details of [ 235106-53-3 ]

CAS No. :235106-53-3 MDL No. :MFCD06739232
Formula : C7H7N3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FBEUDMIHYYXAJG-UHFFFAOYSA-N
M.W : 133.15 Pubchem ID :11344042
Synonyms :

Calculated chemistry of [ 235106-53-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.6
TPSA : 43.32 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.1
Log Po/w (SILICOS-IT) : 0.27
Consensus Log Po/w : 0.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.3 mg/ml ; 0.00973 mol/l
Class : Soluble
Log S (Ali) : -1.58
Solubility : 3.49 mg/ml ; 0.0262 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.69
Solubility : 2.71 mg/ml ; 0.0203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 235106-53-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 235106-53-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 235106-53-3 ]

[ 235106-53-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 25045-82-3 ]
  • [ 235106-53-3 ]
YieldReaction ConditionsOperation in experiment
100% With palladium 10% on activated carbon; hydrogen; In ethanol; at 20℃; A solution of 600 mg (3.68 mmol) of <strong>[25045-82-3]6-nitroimidazo[1,2-a]pyridine</strong> in 30 ml of ethanol was hydrogenated in the presence of 60 mg of palladium (10% on activated carbon) at RT and standard pressure overnight. The reaction mixture was then filtered through Celite and the residue was washed with ethanol. The combined filtrates were concentrated under reduced pressure and dried. The crude product was used without further purification in the next stage. Yield: 512 mg (quant.). (0508) LC/MS [Method 5]: Rt=0.89 min; MS (ESIpos): m/z=134 (M+H)+, (0509) 1H-NMR (400 MHz, DMSO-d6): delta [ppm]=7.72-7.62 (m, 2H), 7.33 (d, 1H), 7.30 (d, 1H), 6.80 (dd, 1H), 4.83 (s, 2H)
74% With hydrogen;palladium on activated charcoal; In ethanol; at 20℃;Inert atmosphere; To a solution of 6-nitro-imidazo[l,2-a]pyridine (500 mg, 3 mmol) in EtOH (20 ml) was added Pd/C (30 mg, 0.3 mmol). The flask was evacuated and filled with N2 three times then evacuated and filled with H2 three times before stirring overnight at RT under H2. The mixture was filtered through celite under N2, concentrated under reduced pressure and run through a short silica column. The eluant was concentrated under vacuum to give the desired product as a dark green solid (295 mg, 74 %). 1H NMR (400 MHz, DMSO-(Z6) delta ppm 4.87 (br. s, 2 H), 6.78 - 6.83 (m, 1 H), 7.27 - 7.36 (m, 2 H), 7.67 (dd, 1 H), 7.69 (s, 1 H); m/z (ES+APCI)+ : 134 [M+H]+.
With palladium 10% on activated carbon; hydrogen; In ethanol; at 20℃; under 760.051 Torr; A solution of 600 mg (3.68 mmol) of 6-nitroimi- dazo[1 ,2-a]pyridine in 30 ml of ethanol was hydrogenated in the presence of 60 mg of palladium (10% on activated carbon) at RT and standard pressure overnight. The reaction mixture was then filtered through Celite and the residue was washed with ethanol. The combined filtrates were concentrated under reduced pressure and dried. The crude product was used without further purification in the next step. Yield:512 mg (quant.)10513] LC/MS [Method 5]: R=0.89 mm; MS (ESIpos):mlz=134 (M+H), 10514] ?H-NMR (400 MHz, DMSO-d5): oe [ppm]=7.72-7.62 (m, 2H), 7.33 (d, 1H), 7.30 (d, 1H), 6.80 (dd, 1H), 4.83 (s, 2H).
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